MMsINC Database Search


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MMsINC code: MMs01179009

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1ncccc1)C

InChI:

InChI=1/C16H16N2O3/c1-18(11-13-4-2-3-7-17-13)16(19)12-5-6-14-15(10-12)21-9-8-20-14/h2-7,10H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2468 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.3373	SlogP: 2.3914	Reactive groups: 0

Topological Properties
Globularity: 0.074855	Sterimol/B1: 2.48428	Sterimol/B2: 3.28087	Sterimol/B3: 4.37765
Sterimol/B4: 6.47165	Sterimol/L: 15.3322

Surface and Volume Properties
Accessible surface: 511.381	Positive charged surface: 376.08	Negative charged surface: 135.301	Volume: 269.75
Hydrophobic surface: 451.292	Hydrophilic surface: 60.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.